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Cs2SmSbSe4

Alexandria ALEX

Alex-ID: agm004766048 · 空间群: Imma (#74)

基础信息

化学式
Cs2SmSbSe4
Alex-ID
agm004766048
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
542.80
ų
晶胞参数 a
9.1566
Å
晶胞参数 b
9.1566
Å
晶胞参数 c
9.0787
Å
α 角
119.72
°
β 角
119.72
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2SmSbSe4
Cs
4.00 · 25.0%
Sm
2.00 · 12.5%
Sb
2.00 · 12.5%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1031
eV/atom
形成能
-1.1224
eV/atom
校正后总能量
-67.0011
eV
原始总能量
-67.0011
eV

电子结构

间接带隙
0.9934
eV
直接带隙
1.0923
eV
费米能级态密度
-0.0263
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_272_spg15

分解产物

CsSbSe2 CsSmSe2

计算时间

2023-01-29 09:19:02.469316

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004766048).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004766048
data_agm004766048
_cell_length_a     9.15658
_cell_length_b     9.15659
_cell_length_c     9.07871
_cell_angle_alpha  119.71838
_cell_angle_beta   119.71845
_cell_angle_gamma  89.99781
_cell_volume       542.79995
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.00000 0.50000 1.00000
  Cs4 Cs 0.50000 0.50000 1.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.00001 1.00000
  Sm2 Sm 1.00000 0.50000 0.49999 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.99999 0.00000 1.00000 1.00000
  Se1 Se 0.18928 0.73111 0.96019 1.00000
  Se2 Se 0.76889 0.31073 0.53981 1.00000
  Se3 Se 0.23111 0.68926 0.46018 1.00000
  Se4 Se 0.81074 0.26889 0.03982 1.00000
  Se5 Se 0.76983 0.73013 0.95982 1.00000
  Se6 Se 0.76987 0.73017 0.54018 1.00000
  Se7 Se 0.23013 0.26983 0.45982 1.00000
  Se8 Se 0.23017 0.26987 0.04018 1.00000
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